FMO DATABASE

FMODB ID: 8G35Y

Calculation Name: 2C29-D-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | (2r,3r)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4h-chromen-4-one

Ligand 3-letter code: NAP | DQH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C29

Chain ID: D

ChEMBL ID:

UniProt ID: P93799

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5111290.571522
FMO2-HF: Nuclear repulsion	4981251.730159
FMO2-HF: Total energy	-130038.841363
FMO2-MP2: Total energy	-130408.737891

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLU)

Summations of interaction energy for fragment #1(A:6:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-117.348	-131.87	63.955	-27.034	-22.395	0.159

Interaction energy analysis for fragmet #1(A:6:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.092

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	VAL	0	0.033	0.034	2.734	9.414	11.640	0.130	-0.806	-1.549	-0.003
4	A	9	CYS	0	-0.004	0.002	5.325	-2.713	-2.677	-0.001	-0.003	-0.031	0.000
25	A	30	TYR	0	-0.111	-0.092	2.477	-22.643	-18.964	3.315	-2.597	-4.397	-0.027
26	A	31	THR	0	-0.030	-0.013	3.249	9.967	10.782	0.004	-0.265	-0.554	0.000
27	A	32	VAL	0	-0.007	-0.012	5.243	0.535	0.469	-0.001	-0.013	0.081	0.000
74	A	79	THR	0	0.002	-0.040	1.562	-27.328	-38.420	28.217	-11.474	-5.651	0.053
75	A	80	GLY	0	0.014	0.002	3.993	5.403	5.930	0.011	-0.126	-0.412	0.001
76	A	81	VAL	0	-0.018	-0.015	5.023	-5.009	-5.046	-0.001	-0.002	0.041	0.000
116	A	121	ARG	1	0.839	0.883	1.731	-84.193	-96.550	30.634	-10.798	-7.479	0.120
237	A	242	PHE	0	-0.044	-0.001	2.598	-3.342	-1.720	1.648	-0.947	-2.323	0.015
238	A	243	GLU	-1	-0.784	-0.837	4.994	5.207	5.332	-0.001	-0.003	-0.121	0.000
5	A	10	VAL	0	0.012	0.014	9.082	1.110	1.110	0.000	0.000	0.000	0.000
6	A	11	THR	0	0.038	0.001	11.280	-0.550	-0.550	0.000	0.000	0.000	0.000
7	A	12	GLY	0	-0.017	-0.006	14.830	0.021	0.021	0.000	0.000	0.000	0.000
8	A	13	ALA	0	0.009	0.004	14.587	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	14	SER	0	-0.025	-0.007	16.318	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.008	0.017	19.310	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	16	PHE	0	0.046	0.017	19.410	-0.156	-0.156	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.052	0.024	15.948	-0.130	-0.130	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.012	0.010	15.029	-0.101	-0.101	0.000	0.000	0.000	0.000
14	A	19	SER	0	0.011	-0.005	14.448	-0.380	-0.380	0.000	0.000	0.000	0.000
15	A	20	TRP	0	0.028	-0.007	15.439	-0.518	-0.518	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.006	0.003	10.276	-0.322	-0.322	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.012	-0.017	10.858	-0.754	-0.754	0.000	0.000	0.000	0.000
18	A	23	MET	0	0.002	0.018	10.736	-1.312	-1.312	0.000	0.000	0.000	0.000
19	A	24	ARG	1	0.814	0.868	11.476	1.080	1.080	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.029	-0.012	5.778	-0.936	-0.936	0.000	0.000	0.000	0.000
21	A	26	LEU	0	-0.013	-0.009	6.669	-4.071	-4.071	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.872	-0.921	8.246	-5.038	-5.038	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.776	0.869	6.363	0.821	0.821	0.000	0.000	0.000	0.000
24	A	29	GLY	0	-0.029	-0.017	5.259	-1.744	-1.744	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.817	0.908	8.227	2.389	2.389	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.066	0.038	10.761	1.015	1.015	0.000	0.000	0.000	0.000
30	A	35	THR	0	0.001	-0.005	13.359	0.077	0.077	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.001	-0.007	16.203	0.061	0.061	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.996	1.008	19.871	0.011	0.011	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.856	-0.923	23.229	-0.607	-0.607	0.000	0.000	0.000	0.000
34	A	39	PRO	0	-0.014	-0.002	21.417	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	40	THR	0	-0.057	-0.043	23.229	-0.099	-0.099	0.000	0.000	0.000	0.000
36	A	41	ASN	0	0.017	0.008	26.475	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.080	0.026	25.558	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	43	LYS	0	0.010	0.011	25.224	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.858	0.934	22.925	0.510	0.510	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.035	0.007	20.577	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.859	0.917	20.275	1.321	1.321	0.000	0.000	0.000	0.000
42	A	47	HIS	0	0.019	0.010	20.572	-0.277	-0.277	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.039	-0.024	15.838	-0.183	-0.183	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.028	-0.034	16.120	-0.471	-0.471	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.839	-0.885	18.191	-1.973	-1.973	0.000	0.000	0.000	0.000
46	A	51	LEU	0	-0.028	0.009	14.097	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	52	PRO	0	0.049	0.019	13.966	-0.235	-0.235	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.863	0.929	6.979	12.447	12.447	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.058	0.043	11.700	-0.767	-0.767	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.921	-0.973	13.030	-3.549	-3.549	0.000	0.000	0.000	0.000
51	A	56	THR	0	-0.099	-0.046	11.301	-0.308	-0.308	0.000	0.000	0.000	0.000
52	A	57	HIS	0	-0.030	-0.020	5.563	-3.206	-3.206	0.000	0.000	0.000	0.000
53	A	58	LEU	0	0.003	0.023	8.441	-1.158	-1.158	0.000	0.000	0.000	0.000
54	A	59	THR	0	-0.005	0.008	11.189	0.823	0.823	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.009	0.003	13.401	0.201	0.201	0.000	0.000	0.000	0.000
56	A	61	TRP	0	-0.015	-0.016	13.023	0.461	0.461	0.000	0.000	0.000	0.000
57	A	62	LYS	1	0.889	0.927	17.364	0.500	0.500	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.015	0.010	18.787	0.070	0.070	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.841	-0.933	20.805	0.186	0.186	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.055	-0.019	19.675	0.099	0.099	0.000	0.000	0.000	0.000
61	A	66	ALA	0	-0.016	-0.010	23.128	0.090	0.090	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.945	-0.952	24.362	0.240	0.240	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.818	-0.915	23.413	1.244	1.244	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.017	0.014	20.835	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	70	SER	0	-0.079	-0.035	20.504	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	71	PHE	0	0.019	-0.015	15.555	-0.195	-0.195	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.820	-0.885	15.496	1.507	1.507	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.849	-0.912	15.290	0.238	0.238	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.005	0.000	13.947	-0.246	-0.246	0.000	0.000	0.000	0.000
70	A	75	ILE	0	0.048	0.011	10.519	-0.213	-0.213	0.000	0.000	0.000	0.000
71	A	76	LYS	1	0.839	0.897	10.505	0.683	0.683	0.000	0.000	0.000	0.000
72	A	77	GLY	0	-0.011	-0.007	9.253	-1.149	-1.149	0.000	0.000	0.000	0.000
73	A	78	CYS	0	-0.091	-0.008	6.353	-2.212	-2.212	0.000	0.000	0.000	0.000
77	A	82	PHE	0	0.044	0.026	6.040	0.646	0.646	0.000	0.000	0.000	0.000
78	A	83	HIS	0	0.028	0.002	10.829	-0.956	-0.956	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.038	0.010	13.780	0.045	0.045	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.053	-0.016	16.539	-0.199	-0.199	0.000	0.000	0.000	0.000
81	A	86	THR	0	0.020	-0.011	19.105	0.260	0.260	0.000	0.000	0.000	0.000
82	A	87	PRO	0	-0.025	-0.004	22.642	-0.147	-0.147	0.000	0.000	0.000	0.000
83	A	88	MET	0	-0.032	-0.022	24.916	0.083	0.083	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.858	-0.922	27.696	0.146	0.146	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.049	-0.045	29.470	0.061	0.061	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.917	-0.962	33.850	0.201	0.201	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.027	-0.017	34.666	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.844	0.895	36.741	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.856	-0.915	37.568	0.352	0.352	0.000	0.000	0.000	0.000
90	A	95	PRO	0	0.052	0.012	34.862	0.022	0.022	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.825	-0.898	33.363	0.645	0.645	0.000	0.000	0.000	0.000
92	A	97	ASN	0	-0.069	-0.061	32.707	0.083	0.083	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.837	-0.888	31.990	0.212	0.212	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.013	-0.006	29.457	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	100	ILE	0	0.001	0.001	28.542	0.085	0.085	0.000	0.000	0.000	0.000
96	A	101	LYS	1	0.870	0.920	28.259	-0.554	-0.554	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.029	0.017	26.525	0.097	0.097	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.025	-0.032	23.680	0.075	0.075	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.015	-0.013	23.166	0.170	0.170	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.854	-0.905	23.561	0.914	0.914	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.072	0.039	22.007	0.085	0.085	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.090	-0.014	16.237	0.157	0.157	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.011	-0.010	18.663	0.280	0.280	0.000	0.000	0.000	0.000
104	A	109	GLY	0	-0.008	-0.004	20.054	0.119	0.119	0.000	0.000	0.000	0.000
105	A	110	ILE	0	0.016	0.011	14.167	0.173	0.173	0.000	0.000	0.000	0.000
106	A	111	MET	0	-0.030	0.012	15.083	0.371	0.371	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.845	0.924	16.346	-1.143	-1.143	0.000	0.000	0.000	0.000
108	A	113	SER	0	0.001	-0.030	15.403	0.070	0.070	0.000	0.000	0.000	0.000
109	A	114	CYS	0	-0.083	-0.041	12.115	0.365	0.365	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.015	-0.002	13.167	0.364	0.364	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.012	-0.005	15.765	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.004	-0.001	11.630	-0.196	-0.196	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.834	0.914	12.706	-2.703	-2.703	0.000	0.000	0.000	0.000
114	A	119	THR	0	-0.040	-0.035	7.882	-0.442	-0.442	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.037	-0.002	6.722	3.121	3.121	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.747	0.855	6.816	-10.688	-10.688	0.000	0.000	0.000	0.000
118	A	123	LEU	0	-0.041	-0.012	7.516	1.244	1.244	0.000	0.000	0.000	0.000
119	A	124	VAL	0	0.028	0.014	9.232	-0.482	-0.482	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.008	-0.017	11.729	-0.587	-0.587	0.000	0.000	0.000	0.000
121	A	126	THR	0	-0.005	-0.009	15.275	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	127	SER	0	-0.012	-0.026	17.680	-0.287	-0.287	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.003	-0.020	20.966	-0.177	-0.177	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.076	0.059	24.263	0.072	0.072	0.000	0.000	0.000	0.000
125	A	130	GLY	0	0.038	0.017	26.933	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.060	-0.025	24.857	0.006	0.006	0.000	0.000	0.000	0.000
127	A	132	VAL	0	-0.038	-0.005	26.248	0.049	0.049	0.000	0.000	0.000	0.000
128	A	133	ASN	0	0.056	0.017	29.069	0.008	0.008	0.000	0.000	0.000	0.000
129	A	134	ILE	0	0.003	0.014	31.878	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	135	GLN	0	0.015	0.000	33.282	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-0.954	-0.968	37.275	0.415	0.415	0.000	0.000	0.000	0.000
132	A	137	HIS	0	-0.015	-0.002	40.548	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	138	GLN	0	0.013	0.002	35.846	0.045	0.045	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.041	0.015	34.533	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	140	PRO	0	-0.018	-0.021	37.381	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	141	VAL	0	0.008	0.007	31.697	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	142	TYR	0	0.003	0.003	30.013	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.770	-0.878	27.599	1.224	1.224	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.796	-0.914	22.259	1.710	1.710	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.125	-0.066	25.309	0.056	0.056	0.000	0.000	0.000	0.000
141	A	146	CYS	0	-0.059	-0.018	28.084	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	147	TRP	0	0.013	-0.007	24.037	0.081	0.081	0.000	0.000	0.000	0.000
143	A	148	SER	0	-0.049	-0.043	30.115	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.878	-0.928	32.146	0.695	0.695	0.000	0.000	0.000	0.000
145	A	150	MET	0	0.002	-0.008	31.368	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.918	-0.951	35.052	0.538	0.538	0.000	0.000	0.000	0.000
147	A	152	PHE	0	0.010	0.006	37.535	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	153	CYS	0	-0.062	-0.016	33.605	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	154	ARG	1	0.892	0.931	34.362	-0.666	-0.666	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.010	0.007	38.912	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	156	LYS	1	0.893	0.948	40.244	-0.401	-0.401	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.845	0.924	39.105	-0.391	-0.391	0.000	0.000	0.000	0.000
153	A	158	MET	0	0.028	0.031	36.410	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	159	THR	0	0.016	-0.030	35.414	0.011	0.011	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.016	0.016	31.704	0.029	0.029	0.000	0.000	0.000	0.000
156	A	161	TRP	0	0.041	0.020	32.596	0.075	0.075	0.000	0.000	0.000	0.000
157	A	162	MET	0	-0.019	0.015	32.861	0.060	0.060	0.000	0.000	0.000	0.000
158	A	163	TYR	0	0.051	0.028	24.988	0.078	0.078	0.000	0.000	0.000	0.000
159	A	164	PHE	0	0.046	0.016	28.495	0.099	0.099	0.000	0.000	0.000	0.000
160	A	165	VAL	0	0.015	0.009	29.153	0.098	0.098	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.064	-0.028	27.672	0.087	0.087	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.872	0.936	20.699	-1.090	-1.090	0.000	0.000	0.000	0.000
163	A	168	THR	0	0.021	-0.013	24.500	0.169	0.169	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.010	-0.009	26.203	0.107	0.107	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.024	0.021	22.639	0.080	0.080	0.000	0.000	0.000	0.000
166	A	171	GLU	-1	-0.698	-0.781	20.649	2.160	2.160	0.000	0.000	0.000	0.000
167	A	172	GLN	0	-0.036	-0.013	22.310	0.124	0.124	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.024	-0.009	24.248	0.068	0.068	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.038	0.011	18.781	0.087	0.087	0.000	0.000	0.000	0.000
170	A	175	TRP	0	-0.036	-0.027	17.213	0.260	0.260	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.769	0.880	21.511	-1.455	-1.455	0.000	0.000	0.000	0.000
172	A	177	TYR	0	0.055	0.014	17.953	-0.101	-0.101	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.015	0.002	17.475	0.088	0.088	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.919	0.966	18.871	-1.742	-1.742	0.000	0.000	0.000	0.000
175	A	180	GLU	-1	-0.892	-0.942	21.609	1.549	1.549	0.000	0.000	0.000	0.000
176	A	181	ASN	0	-0.064	-0.032	19.186	-0.198	-0.198	0.000	0.000	0.000	0.000
177	A	182	ASN	0	-0.055	-0.016	17.630	0.191	0.191	0.000	0.000	0.000	0.000
178	A	183	ILE	0	-0.001	0.005	12.565	0.324	0.324	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.830	-0.867	10.829	8.269	8.269	0.000	0.000	0.000	0.000
180	A	185	PHE	0	0.021	-0.020	11.652	0.657	0.657	0.000	0.000	0.000	0.000
181	A	186	ILE	0	0.005	0.015	11.973	-0.357	-0.357	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.063	-0.048	14.348	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.033	0.019	13.689	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	189	ILE	0	-0.012	-0.006	17.791	-0.171	-0.171	0.000	0.000	0.000	0.000
185	A	190	PRO	0	-0.019	-0.001	19.959	-0.067	-0.067	0.000	0.000	0.000	0.000
186	A	191	THR	0	0.011	0.005	22.550	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	192	LEU	0	-0.056	-0.022	25.477	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	193	VAL	0	-0.004	-0.001	21.428	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	194	VAL	0	-0.013	-0.008	24.674	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.050	0.025	24.633	0.028	0.028	0.000	0.000	0.000	0.000
191	A	196	PRO	0	0.001	0.027	23.408	0.003	0.003	0.000	0.000	0.000	0.000
192	A	197	PHE	0	-0.068	-0.057	22.307	0.006	0.006	0.000	0.000	0.000	0.000
193	A	198	ILE	0	0.033	0.001	17.642	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	199	MET	0	-0.086	-0.025	22.197	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	200	SER	-1	-0.729	-0.878	23.720	-0.766	-0.766	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.067	-0.032	26.940	0.096	0.096	0.000	0.000	0.000	0.000
197	A	202	MET	0	0.026	0.006	27.691	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	203	PRO	0	0.018	0.017	25.404	0.055	0.055	0.000	0.000	0.000	0.000
199	A	204	PRO	0	0.004	-0.010	25.838	0.040	0.040	0.000	0.000	0.000	0.000
200	A	205	SER	0	-0.027	-0.014	25.932	0.018	0.018	0.000	0.000	0.000	0.000
201	A	206	LEU	0	0.055	0.032	27.567	0.028	0.028	0.000	0.000	0.000	0.000
202	A	207	ILE	0	-0.005	0.005	30.167	0.002	0.002	0.000	0.000	0.000	0.000
203	A	208	THR	0	-0.036	-0.010	31.325	0.020	0.020	0.000	0.000	0.000	0.000
204	A	209	ALA	0	0.018	0.025	30.446	0.008	0.008	0.000	0.000	0.000	0.000
205	A	210	LEU	0	0.056	0.021	31.809	0.001	0.001	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.032	-0.017	34.818	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	212	PRO	0	-0.028	-0.027	36.978	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	213	ILE	0	0.029	0.032	36.688	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	214	THR	0	-0.015	-0.023	37.009	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.049	0.041	40.036	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	216	ASN	0	-0.031	-0.009	37.279	0.038	0.038	0.000	0.000	0.000	0.000
212	A	217	GLU	-1	-0.748	-0.886	39.592	0.122	0.122	0.000	0.000	0.000	0.000
213	A	218	ALA	0	0.002	0.010	40.173	0.025	0.025	0.000	0.000	0.000	0.000
214	A	219	HIS	1	0.863	0.921	33.788	-0.127	-0.127	0.000	0.000	0.000	0.000
215	A	220	TYR	0	0.087	0.043	36.556	0.025	0.025	0.000	0.000	0.000	0.000
216	A	221	SER	0	-0.079	-0.044	38.220	0.031	0.031	0.000	0.000	0.000	0.000
217	A	222	ILE	0	-0.030	-0.011	31.817	0.031	0.031	0.000	0.000	0.000	0.000
218	A	223	ILE	0	0.023	0.005	33.433	0.033	0.033	0.000	0.000	0.000	0.000
219	A	224	ARG	1	0.865	0.944	35.729	-0.312	-0.312	0.000	0.000	0.000	0.000
220	A	225	GLN	0	-0.043	-0.052	37.485	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	226	GLY	0	0.036	0.047	33.717	0.041	0.041	0.000	0.000	0.000	0.000
222	A	227	GLN	0	-0.040	-0.039	29.710	0.014	0.014	0.000	0.000	0.000	0.000
223	A	228	PHE	0	0.051	0.010	28.064	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	229	VAL	0	-0.025	0.001	21.910	0.066	0.066	0.000	0.000	0.000	0.000
225	A	230	HIS	0	0.170	0.085	22.597	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	231	LEU	0	-0.008	-0.004	19.432	0.144	0.144	0.000	0.000	0.000	0.000
227	A	232	ASP	-1	-0.733	-0.813	17.174	-0.977	-0.977	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.768	-0.884	17.042	0.302	0.302	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.017	0.003	17.337	0.308	0.308	0.000	0.000	0.000	0.000
230	A	235	CYS	0	-0.082	-0.020	14.051	0.384	0.384	0.000	0.000	0.000	0.000
231	A	236	ASN	0	0.025	0.001	12.815	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	237	ALA	0	0.012	0.008	12.954	0.572	0.572	0.000	0.000	0.000	0.000
233	A	238	HIS	0	-0.031	-0.026	11.624	0.793	0.793	0.000	0.000	0.000	0.000
234	A	239	ILE	0	0.006	0.005	7.598	1.384	1.384	0.000	0.000	0.000	0.000
235	A	240	TYR	0	-0.045	-0.032	8.801	2.179	2.179	0.000	0.000	0.000	0.000
236	A	241	LEU	0	0.007	-0.002	10.674	0.971	0.971	0.000	0.000	0.000	0.000
239	A	244	ASN	0	0.021	0.029	6.854	0.135	0.135	0.000	0.000	0.000	0.000
240	A	245	PRO	0	0.001	-0.015	8.871	-0.278	-0.278	0.000	0.000	0.000	0.000
241	A	246	LYS	1	0.836	0.918	10.922	-4.180	-4.180	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.020	0.012	12.688	-0.637	-0.637	0.000	0.000	0.000	0.000
243	A	248	GLU	-1	-0.838	-0.933	14.178	3.577	3.577	0.000	0.000	0.000	0.000
244	A	249	GLY	0	0.047	0.021	16.547	-0.367	-0.367	0.000	0.000	0.000	0.000
245	A	250	ARG	1	0.801	0.861	17.311	-1.456	-1.456	0.000	0.000	0.000	0.000
246	A	251	TYR	0	0.036	0.006	16.238	0.166	0.166	0.000	0.000	0.000	0.000
247	A	252	ILE	0	-0.045	-0.009	19.848	-0.055	-0.055	0.000	0.000	0.000	0.000
248	A	253	CYS	0	-0.077	-0.024	19.492	0.010	0.010	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.022	0.004	21.593	-0.159	-0.159	0.000	0.000	0.000	0.000
250	A	255	SER	0	-0.019	0.000	24.657	0.026	0.026	0.000	0.000	0.000	0.000
251	A	256	HIS	0	0.033	0.015	26.450	-0.064	-0.064	0.000	0.000	0.000	0.000
252	A	257	ASP	-1	-0.863	-0.905	30.148	0.550	0.550	0.000	0.000	0.000	0.000
253	A	258	CYS	0	-0.008	0.010	33.068	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.012	0.017	36.554	0.021	0.021	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.021	-0.008	38.701	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	261	LEU	0	0.007	0.003	39.661	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	262	ASP	-1	-0.842	-0.921	39.222	0.179	0.179	0.000	0.000	0.000	0.000
258	A	263	LEU	0	-0.023	-0.011	34.586	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	264	ALA	0	-0.011	-0.016	37.937	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	265	LYS	0	-0.065	-0.031	40.862	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	266	MET	0	0.038	0.031	35.202	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	267	LEU	0	-0.010	-0.026	35.350	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	268	ARG	1	0.860	0.931	39.120	-0.058	-0.058	0.000	0.000	0.000	0.000
264	A	269	GLU	-1	-0.949	-0.963	41.123	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.680	0.859	33.725	0.292	0.292	0.000	0.000	0.000	0.000
266	A	271	TYR	-1	-0.789	-0.913	35.215	-0.289	-0.289	0.000	0.000	0.000	0.000
267	A	272	PRO	0	-0.004	-0.011	41.426	0.018	0.018	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.879	-0.918	41.653	-0.221	-0.221	0.000	0.000	0.000	0.000
269	A	274	TYR	0	-0.043	-0.041	38.374	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	ASN	0	-0.018	-0.009	44.021	0.018	0.018	0.000	0.000	0.000	0.000
271	A	276	ILE	0	-0.030	-0.009	40.805	0.016	0.016	0.000	0.000	0.000	0.000
272	A	277	PRO	0	-0.035	-0.015	43.502	0.003	0.003	0.000	0.000	0.000	0.000
273	A	278	THR	0	-0.001	-0.012	45.325	0.004	0.004	0.000	0.000	0.000	0.000
274	A	279	GLU	-1	-0.848	-0.907	47.588	0.149	0.149	0.000	0.000	0.000	0.000
275	A	280	PHE	0	-0.031	-0.027	42.780	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.820	0.889	46.398	-0.104	-0.104	0.000	0.000	0.000	0.000
277	A	282	GLY	0	-0.002	-0.005	46.555	0.012	0.012	0.000	0.000	0.000	0.000
278	A	283	VAL	0	-0.072	-0.033	43.636	0.033	0.033	0.000	0.000	0.000	0.000
279	A	284	ASP	-1	-0.762	-0.879	46.314	0.194	0.194	0.000	0.000	0.000	0.000
280	A	285	GLU	-1	-0.913	-0.946	46.323	0.172	0.172	0.000	0.000	0.000	0.000
281	A	286	ASN	0	-0.107	-0.059	46.467	0.016	0.016	0.000	0.000	0.000	0.000
282	A	287	LEU	0	-0.099	-0.037	42.387	0.028	0.028	0.000	0.000	0.000	0.000
283	A	288	LYS	1	0.836	0.919	39.237	-0.498	-0.498	0.000	0.000	0.000	0.000
284	A	289	SER	0	0.047	0.005	36.360	0.000	0.000	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.059	-0.032	33.964	0.022	0.022	0.000	0.000	0.000	0.000
286	A	291	CYS	0	0.005	0.018	31.758	0.031	0.031	0.000	0.000	0.000	0.000
287	A	292	PHE	0	0.012	-0.018	26.643	0.057	0.057	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.011	0.003	27.908	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	294	SER	0	0.068	0.010	22.723	0.143	0.143	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.843	0.908	23.218	-1.191	-1.191	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.852	0.946	19.723	-2.685	-2.685	0.000	0.000	0.000	0.000
292	A	297	LEU	0	0.029	0.006	16.791	0.250	0.250	0.000	0.000	0.000	0.000
293	A	298	THR	0	-0.035	-0.037	18.902	0.105	0.105	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.823	-0.884	21.181	1.434	1.434	0.000	0.000	0.000	0.000
295	A	300	LEU	0	-0.079	-0.032	15.178	0.139	0.139	0.000	0.000	0.000	0.000
296	A	301	GLY	0	-0.032	-0.013	17.068	0.280	0.280	0.000	0.000	0.000	0.000
297	A	302	PHE	0	-0.032	-0.003	15.737	-0.044	-0.044	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.883	-0.944	18.152	0.451	0.451	0.000	0.000	0.000	0.000
299	A	304	PHE	0	-0.028	-0.025	19.890	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	305	LYS	1	0.786	0.870	19.837	-0.286	-0.286	0.000	0.000	0.000	0.000
301	A	306	TYR	0	-0.078	-0.037	20.339	-0.117	-0.117	0.000	0.000	0.000	0.000
302	A	307	SER	0	-0.012	-0.030	25.392	0.110	0.110	0.000	0.000	0.000	0.000
303	A	308	LEU	0	0.009	-0.014	28.475	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	309	GLU	-1	-0.844	-0.942	30.704	0.009	0.009	0.000	0.000	0.000	0.000
305	A	310	ASP	-1	-0.782	-0.856	27.202	-0.238	-0.238	0.000	0.000	0.000	0.000
306	A	311	MET	0	-0.130	-0.059	26.108	-0.048	-0.048	0.000	0.000	0.000	0.000
307	A	312	PHE	0	0.007	-0.019	28.060	-0.033	-0.033	0.000	0.000	0.000	0.000
308	A	313	THR	-1	-0.745	-0.871	30.891	-0.333	-0.333	0.000	0.000	0.000	0.000
309	A	314	GLY	0	0.010	0.004	27.773	-0.044	-0.044	0.000	0.000	0.000	0.000
310	A	315	ALA	0	-0.047	-0.011	28.554	-0.063	-0.063	0.000	0.000	0.000	0.000
311	A	316	VAL	0	0.021	0.007	29.397	-0.029	-0.029	0.000	0.000	0.000	0.000
312	A	317	ASP	-1	-0.812	-0.901	31.198	-0.435	-0.435	0.000	0.000	0.000	0.000
313	A	318	THR	0	-0.071	-0.051	26.462	-0.086	-0.086	0.000	0.000	0.000	0.000
314	A	319	CYS	0	-0.065	-0.039	29.568	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	320	ARG	1	0.810	0.909	32.080	0.307	0.307	0.000	0.000	0.000	0.000
316	A	321	ALA	0	-0.042	-0.017	30.572	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	322	LYS	0	-0.061	-0.022	25.636	-0.047	-0.047	0.000	0.000	0.000	0.000
318	A	323	GLY	0	-0.029	-0.007	31.788	0.013	0.013	0.000	0.000	0.000	0.000
319	A	324	LEU	0	-0.081	-0.039	29.913	0.046	0.046	0.000	0.000	0.000	0.000
320	A	325	LEU	0	-0.010	-0.008	34.438	0.056	0.056	0.000	0.000	0.000	0.000
321	A	326	PRO	0	-0.010	0.016	36.973	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	327	PRO	0	-0.010	-0.013	39.882	0.005	0.005	0.000	0.000	0.000	0.000
323	A	328	SER	0	0.006	0.003	41.013	0.004	0.004	0.000	0.000	0.000	0.000
324	A	329	HIS	-1	-0.923	-0.938	41.806	-0.153	-0.153	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLU)